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Crystal and molecular structure of the chiral compound 4–(2–methylbutyloxy)phenyl–4–(2‐propenyloxy)‐benzoate, C 21 H 24 O 4
Author(s) -
Kaeding A.,
Zugenmaier P.
Publication year - 1995
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170300116
Subject(s) - orthorhombic crystal system , monoclinic crystal system , crystallography , diffractometer , enantiomer , chemistry , crystal structure , molecule , group (periodic table) , crystal (programming language) , stereochemistry , organic chemistry , computer science , programming language
The enantiomeric [(S)‐(–)‐MBP3B] and the racemic form [(±)‐MBP3B] of the title compound with the formula C 3 H 5 O–C 6 H 4 –CO 2 –C 6 H 4 –OC 5 H 11 were studied by single crystal analysis at room temperature. (S)‐(–)‐MBP3B crystallizes in the orthorhombic space group P2 1 2 1 2 1 with a = 7.835(3) Å, b = 11.093(6) Å, c = 44.820(3) Å and 8 molecules per unit cell. The structure was determined from 966 reflections with intensities > 3σ. The refinement with isotropic temperature factors leads to R = 0.094. The crystals of the racemic form are monoclinic, space group P2 1 /a with a = 7.899(5) Å, b = 11.046(6) Å, c = 22.845(12) Å, β = 99.28(3)°, Z = 4.1236 diffractometer data ( I > 3σ) were refined by least‐squares methods with anisotropic temperature factors for the non‐H atoms to R = 0.070. The packing arrangement for both forms shows a layer‐like structure with very similar packing coefficients, k = 0.7085 for the pure enantiomer and k = 0.7014 for the racemic form.